(1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C29H24ClN3O3 — CID 40845004

About (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 40845004) has the molecular formula C29H24ClN3O3 and a molecular weight of 497.98 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 40845004
• Molecular Formula: C29H24ClN3O3
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.15
• IUPAC Name: (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12
• InChI: InChI=1S/C29H24ClN3O3/c1-18-24-25(27(35)33(26(24)34)21-13-7-12-20(30)17-21)29(31-18)22-14-5-6-15-23(22)32(28(29)36)16-8-11-19-9-3-2-4-10-19/h2-15,17-18,24-25,31H,16H2,1H3/b11-8-/t18-,24+,25-,29-/m0/s1
• InChIKey: CASZFFVHSFVPFL-UHHCGGQVSA-N
• XLogP: 4.39
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 40845004) is (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12.

What is the InChIKey of (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The InChIKey is CASZFFVHSFVPFL-UHHCGGQVSA-N. The full InChI is InChI=1S/C29H24ClN3O3/c1-18-24-25(27(35)33(26(24)34)21-13-7-12-20(30)17-21)29(31-18)22-14-5-6-15-23(22)32(28(29)36)16-8-11-19-9-3-2-4-10-19/h2-15,17-18,24-25,31H,16H2,1H3/b11-8-/t18-,24+,25-,29-/m0/s1.

What are the key properties of (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

(1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 497.98 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 40845004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).